cafenstrole_CONF114_octanol

Title:	cafenstrole_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368548
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF114_octanol
S	1.126001	1.456253	-1.313855
O	0.821606	2.679646	-0.591290
O	1.556036	1.568311	-2.696514
O	-4.301781	-0.993040	-0.804852
N	-3.632412	0.036804	1.109981
N	-2.172327	-0.268213	-0.727620
N	-1.321632	0.724828	-0.470458
N	-0.511827	-0.609582	-2.082820
C	2.239899	0.423219	-0.378232
C	3.025679	-0.538072	-1.048993
C	2.257758	0.538354	1.025243
C	3.921652	-1.238352	1.106808
C	3.854169	-1.341440	-0.276170
C	3.114853	-0.300903	1.730438
C	-0.353149	0.472998	-1.300744
C	3.044399	-0.793051	-2.532186
C	1.424159	1.477786	1.853807
C	-4.988142	-0.036385	1.657398
C	-2.563471	0.341609	2.072968
C	-3.464573	-0.435595	-0.124910
C	4.829873	-2.129835	1.893861
C	-1.678782	-1.053840	-1.708332
C	-5.249025	-1.306605	2.445651
C	-1.638089	-0.823936	2.375952
H	4.464094	-2.083864	-0.777860
H	3.140812	-0.218118	2.810352
H	-5.121110	0.838417	2.294656
H	-5.704320	0.060338	0.844211
H	-2.001896	1.214916	1.751362
H	-3.074776	0.630262	2.989603
H	3.626319	-1.691713	-2.728761
H	2.051289	-0.954361	-2.946649
H	3.509008	0.021407	-3.084825
H	1.526123	1.208643	2.903505
H	1.749672	2.511653	1.751723
H	0.363644	1.442131	1.611510
H	5.874062	-1.959886	1.625450
H	4.728647	-1.963141	2.965262
H	4.617727	-3.181391	1.694636
H	-2.190579	-1.920816	-2.094087
H	-5.115708	-2.195804	1.828962
H	-4.592707	-1.388790	3.312857
H	-6.276282	-1.305763	2.811857
H	-2.197330	-1.699049	2.707801
H	-1.020153	-1.119223	1.528380
H	-0.960271	-0.538765	3.181339

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.452320
S1	O2	1.453082
S1	C9	1.784186
S1	C15	1.776189
O4	C20	1.214077
N5	C18	1.463908
N5	C19	1.470675
N5	C20	1.332774
N6	N7	1.332646
N6	C20	1.435680
N6	C22	1.350034
N7	C15	1.300289
N8	C22	1.303607
N8	C15	1.344917
C9	C11	1.408303
C9	C10	1.411188
C10	C13	1.388903
C10	C16	1.505067
C11	C14	1.391497
C11	C17	1.504639
C12	C14	1.385153
C12	C13	1.388456
C12	C21	1.496349
C13	H25	1.083926
C14	H26	1.083393
C16	H31	1.088516
C16	H32	1.088149
C16	H33	1.088399
C17	H36	1.088426
C17	H35	1.088697
C17	H34	1.088439
C18	H27	1.090439
C18	H28	1.087906
C18	C23	1.517518
C19	H30	1.088565
C19	H29	1.086951
C19	C24	1.518758
C21	H38	1.089006
C21	H37	1.091448
C21	H39	1.091085
C22	H40	1.078142
C23	H41	1.090300
C23	H42	1.090667
C23	H43	1.090580
C24	H46	1.090600
C24	H44	1.090274
C24	H45	1.089687

Solvation input


CPCM Dielectric	-0.03751973Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94560459	Eh
Nuclear Repulsion	2395.34130009	Eh
Electronic Energy	-3861.28690468	Eh
One Electron Energy	-6764.51891626	Eh
Two Electron Energy	2903.23201158	Eh
Potential Energy	-2926.43954434	Eh
Kinetic Energy	1460.49393975	Eh
Virial Ratio	2.00373275
Dispersion correction	-0.025813260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90359	1.72985	-0.17374
y	-13.50577	11.14799	-2.35778
z	25.58582	-21.92253	3.66329
μ [Debye]			11.08207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94560459	Eh
Final Single Point Energy	-1465.97141785
CPCM Dielectric	-0.03751973	Eh
Nuclear Repulsion	2395.34130009	Eh
Dispersion correction	-0.025813260	Eh

Report data

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